CCA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O5 | sing | 1.45Å | 1.42Å | |
| C1 | H2 | sing | 1.09Å | 1.12Å | |
| C1 | H3 | sing | 1.09Å | 1.12Å | |
| C1 | H4 | sing | 1.09Å | 1.11Å | |
| O5 | C6 | sing | 1.34Å | 1.41Å | |
| C6 | O7 | doub | 1.21Å | 1.23Å | |
| C6 | C8 | sing | 1.51Å | 1.52Å | |
| C8 | C10 | sing | 1.54Å | 1.56Å | |
| C8 | C29 | sing | 1.53Å | 1.54Å | |
| C8 | H9 | sing | 1.09Å | 1.12Å | |
| C10 | N12 | sing | 1.49Å | 1.48Å | |
| C10 | C18 | sing | 1.57Å | 1.54Å | |
| C10 | H11 | sing | 1.09Å | 1.12Å | |
| N12 | C14 | sing | 1.47Å | 1.48Å | |
| N12 | C24 | sing | 1.49Å | 1.48Å | |
| N12 | H13 | sing | 1.01Å | 1.02Å | |
| C14 | H15 | sing | 1.09Å | 1.11Å | |
| C14 | H16 | sing | 1.09Å | 1.11Å | |
| C14 | H17 | sing | 1.09Å | 1.12Å | |
| C18 | C21 | sing | 1.54Å | 1.54Å | |
| C18 | H19 | sing | 1.09Å | 1.12Å | |
| C18 | H20 | sing | 1.09Å | 1.11Å | |
| C21 | C24 | sing | 1.55Å | 1.53Å | |
| C21 | H22 | sing | 1.09Å | 1.12Å | |
| C21 | H23 | sing | 1.09Å | 1.11Å | |
| C24 | C26 | sing | 1.54Å | 1.55Å | |
| C24 | H25 | sing | 1.09Å | 1.11Å | |
| C26 | C29 | sing | 1.53Å | 1.54Å | |
| C26 | H27 | sing | 1.09Å | 1.11Å | |
| C26 | H28 | sing | 1.09Å | 1.12Å | |
| C29 | O1 | sing | 1.45Å | 1.41Å | |
| C29 | H30 | sing | 1.09Å | 1.11Å | |
| O1 | C2 | sing | 1.35Å | 1.42Å | |
| C2 | O3 | doub | 1.21Å | 1.23Å | |
| C2 | C4 | sing | 1.48Å | 1.42Å | |
| C4 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C4 | C13 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | H14 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | C1 | H2 | 114.7° | 109.5° |
| O5 | C1 | H3 | 110.3° | 109.5° |
| O5 | C1 | H4 | 110.3° | 109.5° |
| C1 | O5 | C6 | 114.7° | 120.0° |
| H2 | C1 | H3 | 110.2° | 109.5° |
| H2 | C1 | H4 | 110.3° | 109.5° |
| H3 | C1 | H4 | 100.0° | 109.5° |
| O5 | C6 | O7 | 128.4° | 120.0° |
| O5 | C6 | C8 | 111.0° | 120.0° |
| O7 | C6 | C8 | 120.6° | 120.0° |
| C6 | C8 | C10 | 112.2° | 109.5° |
| C6 | C8 | C29 | 109.6° | 109.6° |
| C6 | C8 | H9 | 108.1° | 109.6° |
| C10 | C8 | C29 | 111.3° | 109.0° |
| C10 | C8 | H9 | 106.4° | 109.6° |
| C8 | C10 | N12 | 110.6° | 107.1° |
| C8 | C10 | C18 | 110.0° | 107.6° |
| C8 | C10 | H11 | 107.3° | 112.8° |
| C29 | C8 | H9 | 109.1° | 109.6° |
| C8 | C29 | C26 | 111.1° | 109.8° |
| C8 | C29 | O1 | 114.3° | 109.4° |
| C8 | C29 | H30 | 104.1° | 109.4° |
| N12 | C10 | C18 | 105.8° | 103.8° |
| N12 | C10 | H11 | 111.3° | 112.8° |
| C10 | N12 | C14 | 111.4° | 110.6° |
| C10 | N12 | C24 | 99.2° | 103.5° |
| C10 | N12 | H13 | 115.7° | 110.6° |
| C18 | C10 | H11 | 111.9° | 112.2° |
| C10 | C18 | C21 | 103.5° | 104.7° |
| C10 | C18 | H19 | 114.4° | 110.2° |
| C10 | C18 | H20 | 114.4° | 110.7° |
| C14 | N12 | C24 | 112.3° | 110.4° |
| C14 | N12 | H13 | 103.6° | 110.6° |
| N12 | C14 | H15 | 111.3° | 109.5° |
| N12 | C14 | H16 | 111.5° | 109.4° |
| N12 | C14 | H17 | 111.5° | 109.5° |
| C24 | N12 | H13 | 115.0° | 111.0° |
| N12 | C24 | C21 | 105.9° | 104.8° |
| N12 | C24 | C26 | 109.6° | 107.2° |
| N12 | C24 | H25 | 112.1° | 112.2° |
| H15 | C14 | H16 | 111.6° | 109.5° |
| H15 | C14 | H17 | 111.5° | 109.5° |
| H16 | C14 | H17 | 98.8° | 109.4° |
| C21 | C18 | H19 | 114.5° | 110.4° |
| C21 | C18 | H20 | 114.5° | 110.4° |
| C18 | C21 | C24 | 103.1° | 104.9° |
| C18 | C21 | H22 | 114.6° | 110.3° |
| C18 | C21 | H23 | 114.6° | 110.4° |
| H19 | C18 | H20 | 96.0° | 110.4° |
| C24 | C21 | H22 | 114.6° | 110.3° |
| C24 | C21 | H23 | 114.6° | 110.4° |
| C21 | C24 | C26 | 110.7° | 107.8° |
| C21 | C24 | H25 | 111.1° | 112.3° |
| H22 | C21 | H23 | 95.9° | 110.4° |
| C26 | C24 | H25 | 107.5° | 112.1° |
| C24 | C26 | C29 | 112.8° | 108.9° |
| C24 | C26 | H27 | 111.0° | 109.5° |
| C24 | C26 | H28 | 111.0° | 109.5° |
| C29 | C26 | H27 | 111.0° | 109.6° |
| C29 | C26 | H28 | 110.9° | 109.6° |
| C26 | C29 | O1 | 106.8° | 109.4° |
| C26 | C29 | H30 | 112.1° | 109.4° |
| H27 | C26 | H28 | 99.3° | 109.7° |
| O1 | C29 | H30 | 108.6° | 109.4° |
| C29 | O1 | C2 | 115.6° | 120.0° |
| O1 | C2 | O3 | 122.2° | 120.0° |
| O1 | C2 | C4 | 115.5° | 120.0° |
| O3 | C2 | C4 | 122.3° | 120.0° |
| C2 | C4 | C5 | 120.5° | 120.1° |
| C2 | C4 | C13 | 121.0° | 120.1° |
| C5 | C4 | C13 | 118.5° | 119.7° |
| C4 | C5 | C7 | 120.8° | 119.9° |
| C4 | C5 | H6 | 119.8° | 120.1° |
| C4 | C13 | C11 | 120.7° | 119.8° |
| C4 | C13 | H14 | 120.1° | 120.0° |
| C7 | C5 | H6 | 119.4° | 120.1° |
| C5 | C7 | C9 | 120.2° | 120.1° |
| C5 | C7 | H8 | 120.0° | 119.9° |
| C9 | C7 | H8 | 119.8° | 119.9° |
| C7 | C9 | C11 | 119.6° | 120.3° |
| C7 | C9 | H10 | 120.2° | 119.8° |
| C11 | C9 | H10 | 120.3° | 119.8° |
| C9 | C11 | C13 | 120.3° | 120.2° |
| C9 | C11 | H12 | 119.8° | 119.9° |
| C13 | C11 | H12 | 119.9° | 119.9° |
| C11 | C13 | H14 | 119.2° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C1 | H2 | H3 | 125.2° | 120.0° |
| O5 | C1 | H2 | H4 | 125.3° | 120.0° |
| O5 | C1 | H3 | H4 | 116.2° | 120.0° |
| C1 | O5 | C6 | O7 | 10.2° | 0.0° |
| C1 | O5 | C6 | C8 | 170.7° | 180.0° |
| H2 | C1 | H3 | H4 | 116.1° | 120.0° |
| H2 | C1 | O5 | C6 | 180.0° | 60.0° |
| H3 | C1 | O5 | C6 | 54.8° | 60.0° |
| H4 | C1 | O5 | C6 | 54.7° | 180.0° |
| O5 | C6 | O7 | C8 | 179.0° | 180.0° |
| O5 | C6 | C8 | C10 | 134.8° | 65.6° |
| O5 | C6 | C8 | C29 | 101.0° | 174.9° |
| O5 | C6 | C8 | H9 | 17.8° | 54.7° |
| O7 | C6 | C8 | C10 | 44.4° | 114.5° |
| O7 | C6 | C8 | C29 | 79.9° | 5.0° |
| O7 | C6 | C8 | H9 | 161.3° | 125.3° |
| C6 | C8 | C10 | C29 | 123.3° | 119.9° |
| C6 | C8 | C10 | H9 | 118.0° | 120.2° |
| C6 | C8 | C29 | H9 | 118.2° | 120.3° |
| C6 | C8 | C10 | N12 | 63.4° | 55.9° |
| C6 | C8 | C10 | C18 | 179.9° | 166.9° |
| C6 | C8 | C10 | H11 | 58.2° | 68.8° |
| C6 | C8 | C29 | C26 | 85.6° | 65.8° |
| C6 | C8 | C29 | O1 | 35.3° | 54.2° |
| C6 | C8 | C29 | H30 | 153.6° | 174.1° |
| C10 | C8 | C29 | H9 | 117.1° | 119.9° |
| C8 | C10 | N12 | C18 | 119.0° | 113.6° |
| C8 | C10 | N12 | H11 | 119.1° | 124.7° |
| C8 | C10 | C18 | H11 | 119.1° | 124.6° |
| C8 | C10 | N12 | C14 | 167.1° | 169.3° |
| C8 | C10 | N12 | C24 | 74.5° | 72.4° |
| C8 | C10 | N12 | H13 | 49.1° | 46.5° |
| C8 | C10 | C18 | C21 | 92.6° | 88.5° |
| C8 | C10 | C18 | H19 | 32.6° | 152.7° |
| C8 | C10 | C18 | H20 | 142.1° | 30.4° |
| C10 | C8 | C29 | C26 | 39.2° | 54.1° |
| C10 | C8 | C29 | O1 | 160.1° | 174.1° |
| C10 | C8 | C29 | H30 | 81.6° | 66.1° |
| C29 | C8 | C10 | N12 | 59.9° | 64.0° |
| C29 | C8 | C10 | C18 | 56.6° | 47.1° |
| C29 | C8 | C10 | H11 | 178.5° | 171.3° |
| C8 | C29 | C26 | C24 | 39.8° | 54.0° |
| C8 | C29 | C26 | O1 | 125.2° | 120.1° |
| C8 | C29 | C26 | H30 | 116.0° | 120.1° |
| C8 | C29 | C26 | H27 | 165.2° | 65.8° |
| C8 | C29 | C26 | H28 | 85.4° | 173.8° |
| C8 | C29 | O1 | H30 | 115.7° | 119.9° |
| C8 | C29 | O1 | C2 | 67.3° | 150.0° |
| H9 | C8 | C10 | N12 | 178.7° | 176.1° |
| H9 | C8 | C10 | C18 | 62.2° | 72.8° |
| H9 | C8 | C10 | H11 | 59.8° | 51.4° |
| H9 | C8 | C29 | C26 | 156.3° | 173.9° |
| H9 | C8 | C29 | O1 | 82.8° | 66.0° |
| H9 | C8 | C29 | H30 | 35.5° | 53.8° |
| N12 | C10 | C18 | H11 | 121.4° | 122.1° |
| C10 | N12 | C14 | C24 | 110.3° | 114.0° |
| C10 | N12 | C14 | H13 | 125.1° | 122.8° |
| C10 | N12 | C24 | H13 | 124.1° | 118.7° |
| C10 | N12 | C14 | H15 | 180.0° | 60.0° |
| C10 | N12 | C14 | H16 | 54.7° | 180.0° |
| C10 | N12 | C14 | H17 | 54.7° | 60.1° |
| N12 | C10 | C18 | C21 | 26.8° | 24.8° |
| N12 | C10 | C18 | H19 | 152.1° | 94.0° |
| N12 | C10 | C18 | H20 | 98.5° | 143.7° |
| C10 | N12 | C24 | C21 | 45.8° | 41.8° |
| C10 | N12 | C24 | C26 | 73.6° | 72.6° |
| C10 | N12 | C24 | H25 | 167.1° | 163.9° |
| C18 | C10 | N12 | C14 | 73.9° | 77.1° |
| C18 | C10 | N12 | C24 | 44.6° | 41.2° |
| C18 | C10 | N12 | H13 | 168.1° | 160.1° |
| C10 | C18 | C21 | H19 | 125.3° | 118.6° |
| C10 | C18 | C21 | H20 | 125.3° | 119.1° |
| C10 | C18 | H19 | H20 | 120.3° | 122.5° |
| C10 | C18 | C21 | C24 | 1.5° | 0.3° |
| C10 | C18 | C21 | H22 | 126.8° | 118.5° |
| C10 | C18 | C21 | H23 | 123.7° | 119.1° |
| H11 | C10 | N12 | C14 | 48.0° | 44.6° |
| H11 | C10 | N12 | C24 | 166.4° | 162.9° |
| H11 | C10 | N12 | H13 | 70.0° | 78.2° |
| H11 | C10 | C18 | C21 | 148.2° | 146.9° |
| H11 | C10 | C18 | H19 | 86.5° | 28.1° |
| H11 | C10 | C18 | H20 | 22.9° | 94.2° |
| C14 | N12 | C24 | H13 | 118.1° | 123.0° |
| N12 | C14 | H15 | H16 | 125.3° | 120.0° |
| N12 | C14 | H15 | H17 | 125.2° | 120.0° |
| N12 | C14 | H16 | H17 | 117.4° | 119.9° |
| C14 | N12 | C24 | C21 | 71.9° | 76.5° |
| C14 | N12 | C24 | C26 | 168.6° | 169.1° |
| C14 | N12 | C24 | H25 | 49.4° | 45.5° |
| C24 | N12 | C14 | H15 | 69.8° | 174.0° |
| C24 | N12 | C14 | H16 | 55.6° | 66.0° |
| C24 | N12 | C14 | H17 | 165.0° | 53.9° |
| N12 | C24 | C21 | C18 | 29.6° | 25.4° |
| N12 | C24 | C21 | C26 | 118.7° | 114.0° |
| N12 | C24 | C21 | H25 | 122.0° | 122.1° |
| N12 | C24 | C21 | H22 | 154.8° | 93.4° |
| N12 | C24 | C21 | H23 | 95.7° | 144.3° |
| N12 | C24 | C26 | H25 | 122.1° | 123.6° |
| N12 | C24 | C26 | C29 | 59.9° | 64.1° |
| N12 | C24 | C26 | H27 | 174.8° | 55.7° |
| N12 | C24 | C26 | H28 | 65.3° | 176.1° |
| H13 | N12 | C14 | H15 | 54.9° | 62.8° |
| H13 | N12 | C14 | H16 | 179.8° | 57.1° |
| H13 | N12 | C14 | H17 | 70.3° | 177.1° |
| H13 | N12 | C24 | C21 | 170.0° | 160.5° |
| H13 | N12 | C24 | C26 | 50.5° | 46.1° |
| H13 | N12 | C24 | H25 | 68.8° | 77.4° |
| H15 | C14 | H16 | H17 | 117.4° | 120.0° |
| C21 | C18 | H19 | H20 | 120.4° | 122.3° |
| C18 | C21 | C24 | H22 | 125.2° | 118.8° |
| C18 | C21 | C24 | H23 | 125.3° | 118.9° |
| C18 | C21 | H22 | H23 | 120.5° | 122.3° |
| C18 | C21 | C24 | C26 | 89.2° | 88.6° |
| C18 | C21 | C24 | H25 | 151.5° | 147.4° |
| H19 | C18 | C21 | C24 | 123.7° | 118.8° |
| H19 | C18 | C21 | H22 | 1.5° | 0.0° |
| H19 | C18 | C21 | H23 | 111.0° | 122.3° |
| H20 | C18 | C21 | C24 | 126.8° | 118.9° |
| H20 | C18 | C21 | H22 | 108.0° | 122.4° |
| H20 | C18 | C21 | H23 | 1.5° | 0.0° |
| C24 | C21 | H22 | H23 | 120.5° | 122.3° |
| C21 | C24 | C26 | H25 | 121.5° | 124.0° |
| C21 | C24 | C26 | C29 | 56.5° | 48.3° |
| C21 | C24 | C26 | H27 | 68.7° | 168.1° |
| C21 | C24 | C26 | H28 | 178.2° | 71.6° |
| H22 | C21 | C24 | C26 | 36.1° | 152.6° |
| H22 | C21 | C24 | H25 | 83.3° | 28.7° |
| H23 | C21 | C24 | C26 | 145.5° | 30.3° |
| H23 | C21 | C24 | H25 | 26.2° | 93.6° |
| C24 | C26 | C29 | H27 | 125.3° | 119.8° |
| C24 | C26 | C29 | H28 | 125.3° | 119.8° |
| C24 | C26 | H27 | H28 | 116.9° | 120.3° |
| C24 | C26 | C29 | O1 | 165.1° | 174.1° |
| C24 | C26 | C29 | H30 | 76.1° | 66.1° |
| H25 | C24 | C26 | C29 | 178.0° | 172.3° |
| H25 | C24 | C26 | H27 | 52.7° | 67.9° |
| H25 | C24 | C26 | H28 | 56.8° | 52.5° |
| C29 | C26 | H27 | H28 | 116.8° | 120.3° |
| C26 | C29 | O1 | H30 | 121.0° | 119.9° |
| C26 | C29 | O1 | C2 | 169.5° | 89.8° |
| H27 | C26 | C29 | O1 | 69.6° | 54.3° |
| H27 | C26 | C29 | H30 | 49.2° | 174.1° |
| H28 | C26 | C29 | O1 | 39.8° | 66.1° |
| H28 | C26 | C29 | H30 | 158.6° | 53.7° |
| C29 | O1 | C2 | O3 | 23.3° | 0.0° |
| C29 | O1 | C2 | C4 | 155.2° | 180.0° |
| H30 | C29 | O1 | C2 | 48.5° | 30.1° |
| O1 | C2 | O3 | C4 | 178.4° | 180.0° |
| O1 | C2 | C4 | C5 | 177.8° | 180.0° |
| O1 | C2 | C4 | C13 | 0.8° | 0.2° |
| O3 | C2 | C4 | C5 | 0.7° | 0.0° |
| O3 | C2 | C4 | C13 | 179.3° | 179.7° |
| C2 | C4 | C5 | C13 | 178.6° | 179.8° |
| C2 | C4 | C5 | C7 | 179.0° | 180.0° |
| C2 | C4 | C5 | H6 | 1.0° | 0.0° |
| C2 | C4 | C13 | C11 | 179.4° | 179.7° |
| C2 | C4 | C13 | H14 | 0.6° | 0.3° |
| C4 | C5 | C7 | H6 | 180.0° | 180.0° |
| C4 | C5 | C7 | C9 | 0.4° | 0.0° |
| C4 | C5 | C7 | H8 | 179.6° | 180.0° |
| C5 | C4 | C13 | C11 | 0.8° | 0.5° |
| C5 | C4 | C13 | H14 | 179.2° | 180.0° |
| C13 | C4 | C5 | C7 | 0.4° | 0.2° |
| C13 | C4 | C5 | H6 | 179.6° | 179.8° |
| C4 | C13 | C11 | C9 | 0.4° | 0.6° |
| C4 | C13 | C11 | H14 | 180.0° | 179.4° |
| C4 | C13 | C11 | H12 | 179.6° | 179.7° |
| C5 | C7 | C9 | H8 | 180.0° | 179.9° |
| C5 | C7 | C9 | C11 | 0.8° | 0.0° |
| C5 | C7 | C9 | H10 | 179.2° | 180.0° |
| H6 | C5 | C7 | C9 | 179.6° | 179.9° |
| H6 | C5 | C7 | H8 | 0.4° | 0.0° |
| C7 | C9 | C11 | H10 | 180.0° | 180.0° |
| C7 | C9 | C11 | C13 | 0.5° | 0.3° |
| C7 | C9 | C11 | H12 | 179.5° | 180.0° |
| H8 | C7 | C9 | C11 | 179.1° | 180.0° |
| H8 | C7 | C9 | H10 | 0.9° | 0.1° |
| C9 | C11 | C13 | H12 | 180.0° | 179.7° |
| C9 | C11 | C13 | H14 | 179.6° | 180.0° |
| H10 | C9 | C11 | C13 | 179.5° | 179.7° |
| H10 | C9 | C11 | H12 | 0.5° | 0.1° |
| H12 | C11 | C13 | H14 | 0.4° | 0.3° |
